N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide

C22H18ClN3O5S — CID 23119858

IUPACN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O5S/c23-18-12-11-16(32(30,31)25-13-5-7-15-6-1-3-9-20(15)25)14-19(18)24-22(27)17-8-2-4-10-21(17)26(28)29/h1-4,6,8-12,14H,5,7,13H2,(H,24,27)
InChIKeyQXHNJTJFABDMFL-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.64
Rot. Bonds5

About N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide

N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide (PubChem CID 23119858) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
PubChem CID23119858
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC NameN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O5S/c23-18-12-11-16(32(30,31)25-13-5-7-15-6-1-3-9-20(15)25)14-19(18)24-22(27)17-8-2-4-10-21(17)26(28)29/h1-4,6,8-12,14H,5,7,13H2,(H,24,27)
InChIKeyQXHNJTJFABDMFL-UHFFFAOYSA-N
XLogP4.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
CID 23120438
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485739
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]propane-1,2-diol
CID 168596404
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid
CID 68515268
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide (CID 23119858) is N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide is O=C(Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide?
The InChIKey is QXHNJTJFABDMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-18-12-11-16(32(30,31)25-13-5-7-15-6-1-3-9-20(15)25)14-19(18)24-22(27)17-8-2-4-10-21(17)26(28)29/h1-4,6,8-12,14H,5,7,13H2,(H,24,27).
What are the key properties of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide?
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide has a molecular weight of 471.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 23119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).